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Calculated singlet - triplet Gaps for C2 (Carbon diatomic)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
semi-empirical PM3  

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                     -252
density functional M06-2X   -84                  
wB97X-D   -92 -107 -109 -109   -108 -109 -109 -110  
B97D3 -213   -197 -185 -190 -186 -188   -190 -187  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -251
density functional B3LYP                 -96
PBEPBE                 -201
Moller Plesset perturbation MP2                 28
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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